Chemical Components in the PDB

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29O : Summary

Code

29O

One-letter code

X

Molecule name

N,N',N''-benzene-1,3,5-triyltris(2-bromoacetamide)

Systematic names

ProgramVersionName
ACDLabs 12.01 N,N',N''-benzene-1,3,5-triyltris(2-bromoacetamide)
OpenEye OEToolkits 1.7.6 N-[3,5-bis(2-bromanylethanoylamino)phenyl]-2-bromanyl-ethanamide

Formula

C12 H12 Br3 N3 O3

Formal charge

0

Molecular weight

485.954 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(Nc1cc(cc(c1)NC(=O)CBr)NC(=O)CBr)CBr
SMILES CACTVS 3.385 BrCC(=O)Nc1cc(NC(=O)CBr)cc(NC(=O)CBr)c1
SMILES OpenEye OEToolkits 1.7.6 c1c(cc(cc1NC(=O)CBr)NC(=O)CBr)NC(=O)CBr
Canonical SMILES CACTVS 3.385 BrCC(=O)Nc1cc(NC(=O)CBr)cc(NC(=O)CBr)c1
Canonical SMILES OpenEye OEToolkits 1.7.6 c1c(cc(cc1NC(=O)CBr)NC(=O)CBr)NC(=O)CBr

IUPAC InChI

InChI=1S/C12H12Br3N3O3/c13-4-10(19)16-7-1-8(17-11(20)5-14)3-9(2-7)18-12(21)6-15/h1-3H,4-6H2,(H,16,19)(H,17,20)(H,18,21)

IUPAC InChI key

ZGENBODMIMDNJM-UHFFFAOYSA-N
29O

wwPDB Information

Atom count

33 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-09-12

Last modified at

2014-01-31

Status

Released

Obsoleted

Not Assigned